@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444098 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.9346 -26.5447 -1.9366 O.2 1 noname -0.2962 2 C1 4.9546 -25.4337 -1.3565 C.2 1 noname 0.0119 3 N1 6.1405 -24.7916 -1.2454 N.3 1 noname -0.0771 4 C2 3.7605 -24.8596 -0.8524 C.2 1 noname -0.0065 5 C3 7.3595 -25.2956 -1.7664 C.3 1 noname 0.0158 6 C4 3.7474 -23.5505 -0.3154 C.2 1 noname -0.0034 7 C5 2.5424 -25.5726 -0.8974 C.2 1 noname -0.0164 8 C6 8.4805 -24.2895 -1.4593 C.3 1 noname 0.0114 9 C7 2.5574 -22.9425 0.1466 C.2 1 noname -0.0243 10 C8 1.3514 -24.9925 -0.4353 C.2 1 noname -0.0415 11 N2 8.5504 -24.0015 -0.0103 N.3 1 noname -0.2974 12 C9 2.5693 -21.6064 0.6316 C.2 1 noname -0.0299 13 C10 1.3573 -23.6855 0.0766 C.2 1 noname -0.0297 14 C11 9.2764 -22.7394 0.2357 C.3 1 noname 0.0219 15 C12 9.2114 -25.1054 0.7187 C.3 1 noname 0.0219 16 C13 1.5762 -20.6833 0.2457 C.2 1 noname 0.0235 17 C14 3.5913 -21.1314 1.4827 C.2 1 noname 0.0104 18 C15 9.2824 -22.4334 1.7408 C.3 1 noname 0.0595 19 C16 9.2264 -24.7944 2.2208 C.3 1 noname 0.0595 20 N3 1.6402 -19.3963 0.6597 N.2 1 noname -0.2544 21 C17 3.6462 -19.7863 1.9107 C.2 1 noname 0.0062 22 O2 9.8553 -23.5343 2.4418 O.3 1 noname -0.3786 23 C18 2.6261 -18.9212 1.4568 C.2 1 noname 0.0632 24 C19 4.6982 -19.3613 2.7557 C.2 1 noname 0.1243 25 N4 2.5541 -17.6211 1.7828 N.3 1 noname -0.1102 26 O3 5.6161 -20.1992 3.3078 O.3 1 noname -0.3206 27 N5 4.9401 -18.0862 3.1278 N.2 1 noname -0.1834 28 C20 6.4461 -19.4352 4.0488 C.2 1 noname 0.0692 29 C21 6.0221 -18.1192 3.9139 C.2 1 noname 0.0527 30 C22 7.5561 -19.7911 4.8489 C.2 1 noname 0.0327 31 C23 6.6980 -17.0681 4.5459 C.2 1 noname 0.0007 32 C24 7.9171 -21.1551 5.0359 C.2 1 noname 0.0177 33 C25 8.2421 -18.7201 5.4810 C.2 1 noname -0.0182 34 C26 7.8240 -17.3801 5.3300 C.2 1 noname -0.0345 35 N6 7.0040 -22.1271 4.7550 N.2 1 noname -0.2411 36 C27 9.1741 -21.5691 5.5320 C.2 1 noname -0.0130 37 C28 7.2169 -23.4530 4.9310 C.2 1 noname 0.0000 38 C29 9.4330 -22.9351 5.7271 C.2 1 noname -0.0381 39 C30 8.4499 -23.8900 5.4321 C.2 1 noname -0.0270 40 H1 6.1645 -23.9405 -0.7844 H 1 noname 0.1313 41 H2 7.5895 -26.2615 -1.3164 H 1 noname 0.0446 42 H3 7.2775 -25.4175 -2.8474 H 1 noname 0.0446 43 H4 4.6174 -23.0145 -0.2843 H 1 noname 0.0637 44 H5 2.5134 -26.5205 -1.2764 H 1 noname 0.0630 45 H6 9.4335 -24.6815 -1.8183 H 1 noname 0.0444 46 H7 8.2585 -23.3704 -2.0043 H 1 noname 0.0444 47 H8 0.4783 -25.5195 -0.4763 H 1 noname 0.0623 48 H9 0.4782 -23.2814 0.4047 H 1 noname 0.0629 49 H10 10.3054 -22.8204 -0.1202 H 1 noname 0.0454 50 H11 8.7814 -21.9194 -0.2852 H 1 noname 0.0454 51 H12 8.6684 -26.0374 0.5677 H 1 noname 0.0454 52 H13 10.2374 -25.2284 0.3677 H 1 noname 0.0454 53 H14 0.8112 -20.9653 -0.3692 H 1 noname 0.0846 54 H15 4.3192 -21.7803 1.7907 H 1 noname 0.0638 55 H16 9.8704 -21.5363 1.9318 H 1 noname 0.0579 56 H17 8.2593 -22.2713 2.0848 H 1 noname 0.0579 57 H18 8.2003 -24.7643 2.5878 H 1 noname 0.0579 58 H19 9.7743 -25.5723 2.7518 H 1 noname 0.0579 59 H20 1.8250 -17.0801 1.4449 H 1 noname 0.1258 60 H21 3.2280 -17.2231 2.3559 H 1 noname 0.1258 61 H22 6.3830 -16.1031 4.4399 H 1 noname 0.0646 62 H23 9.0471 -18.9030 6.0800 H 1 noname 0.0630 63 H24 8.3350 -16.6340 5.8010 H 1 noname 0.0623 64 H25 9.9060 -20.8930 5.7500 H 1 noname 0.0645 65 H26 6.4869 -24.1260 4.6981 H 1 noname 0.0839 66 H27 10.3410 -23.2340 6.0841 H 1 noname 0.0623 67 H28 8.6328 -24.8849 5.5702 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 41 1 10 5 42 1 11 6 9 1 12 6 43 1 13 7 10 2 14 7 44 1 15 8 11 1 16 8 45 1 17 8 46 1 18 9 12 1 19 9 13 2 20 10 13 1 21 10 47 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 48 1 27 14 18 1 28 14 49 1 29 14 50 1 30 15 19 1 31 15 51 1 32 15 52 1 33 16 20 1 34 16 53 1 35 17 21 2 36 17 54 1 37 18 22 1 38 18 55 1 39 18 56 1 40 19 22 1 41 19 57 1 42 19 58 1 43 20 23 2 44 21 24 1 45 21 23 1 46 23 25 1 47 24 26 1 48 24 27 2 49 25 59 1 50 25 60 1 51 26 28 1 52 27 29 1 53 28 30 1 54 28 29 2 55 29 31 1 56 30 32 1 57 30 33 2 58 31 34 2 59 31 61 1 60 32 35 2 61 32 36 1 62 33 34 1 63 33 62 1 64 34 63 1 65 35 37 1 66 36 38 2 67 36 64 1 68 37 39 2 69 37 65 1 70 38 39 1 71 38 66 1 72 39 67 1 @SUBSTRUCTURE 1 noname 1